Structure of PDB 6pya Chain A Binding Site BS01

Receptor Information

>6pya Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPK
DDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVL
LEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDG
CLRRDSWLDKQAKISASAPTSLRSC

Ligand information

Ligand ID

P57

InChI

InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2

InChIKey

RFRCCSUYEPHDFA-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4
CACTVS 3.385	C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4

Formula

C18 H15 N3

Name

3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole

ChEMBL

DrugBank

ZINC

PDB chain

6pya Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6pya Molecular interactions between sex hormone-binding globulin and nonsteroidal ligands that enhance androgen activity.
Resolution	1.71 Å
Binding residue (original residue number in PDB)	S42 F67 V105 M107 M139 L171
Binding residue (residue number reindexed from 1)	S29 F54 V92 M94 M126 L158
Annotation score	1
Binding affinity	MOAD: ic50=150nM PDBbind-CN: -logKd/Ki=6.82,IC50=150nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6pya, PDBe:6pya, PDBj:6pya
PDBsum	6pya
PubMed	31852737
UniProt	P04278\|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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